N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

C20H19ClN4O2S2 — CID 46319501

IUPACN-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)CSCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C20H19ClN4O2S2/c1-13-5-7-14(8-6-13)10-22-17(26)11-28-12-18-24-25-20(29-18)19(27)23-16-4-2-3-15(21)9-16/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyBBXATQLUDKURAZ-UHFFFAOYSA-N
MW446.99 g/mol
LogP4.30
Rot. Bonds8

About N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide

N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (PubChem CID 46319501) has the molecular formula C20H19ClN4O2S2 and a molecular weight of 446.99 g/mol. Its IUPAC name is N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.

Molecular Properties

Compound NameN-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
PubChem CID46319501
Molecular FormulaC20H19ClN4O2S2
Molecular Weight446.99 g/mol
Exact Mass446.06
IUPAC NameN-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
SMILESCc1ccc(CNC(=O)CSCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1
InChIInChI=1S/C20H19ClN4O2S2/c1-13-5-7-14(8-6-13)10-22-17(26)11-28-12-18-24-25-20(29-18)19(27)23-16-4-2-3-15(21)9-16/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27)
InChIKeyBBXATQLUDKURAZ-UHFFFAOYSA-N
XLogP4.30
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.99
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide with MolForge

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Related Compounds

N-(3-chlorophenyl)-5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 46319519
5-[[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl]sulfanylmethyl]-N-phenyl-1,3,4-thiadiazole-2-carboxamide
CID 46319605
N-(3-chlorophenyl)-5-[3-[(4-fluorophenyl)methylamino]-3-oxopropyl]-1,3,4-thiadiazole-2-carboxamide
CID 46354720
N-(3-chlorophenyl)-5-[2-[(4-fluorophenyl)methylamino]-2-oxoethyl]sulfanyl-1,3,4-thiadiazole-2-carboxamide
CID 46327912
N-(3-chlorophenyl)-5-[4-[(4-methoxyphenyl)methylamino]-4-oxobutyl]-1,3,4-thiadiazole-2-carboxamide
CID 46320220
5-[[2-[(4-ethylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-N-(2-methylphenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319709
5-[[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]sulfanylmethyl]-N-(3-fluorophenyl)-1,3,4-thiadiazole-2-carboxamide
CID 46319623
N-(3-chlorophenyl)-5-[(2R)-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidin-2-yl]-1,3,4-thiadiazole-2-carboxamide
CID 95070921
N-(3-chlorophenyl)-5-[(pentanoylamino)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 53099864
N-(4-methylphenyl)-5-[[2-oxo-2-[[(2S)-2-phenylpropyl]amino]ethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide
CID 92867960
ethyl 4-[[5-[[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carbonyl]amino]benzoate
CID 46319710
N-[3-[(3-chlorophenyl)methylcarbamoyl]phenyl]-5-[(4-methylphenoxy)methyl]-1,3,4-thiadiazole-2-carboxamide
CID 46332472

Frequently Asked Questions

What is the IUPAC name of N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The IUPAC name of N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide (CID 46319501) is N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide.
What is the SMILES notation for N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The canonical SMILES for N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is Cc1ccc(CNC(=O)CSCc2nnc(C(=O)Nc3cccc(Cl)c3)s2)cc1.
What is the InChIKey of N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
The InChIKey is BBXATQLUDKURAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O2S2/c1-13-5-7-14(8-6-13)10-22-17(26)11-28-12-18-24-25-20(29-18)19(27)23-16-4-2-3-15(21)9-16/h2-9H,10-12H2,1H3,(H,22,26)(H,23,27).
What are the key properties of N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide?
N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide has a molecular weight of 446.99 g/mol, XLogP of 4.30, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chlorophenyl)-5-[[2-[(4-methylphenyl)methylamino]-2-oxoethyl]sulfanylmethyl]-1,3,4-thiadiazole-2-carboxamide is sourced from PubChem (CID 46319501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).